N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide

C15H13F21N2O2S — CID 163324344

About N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide

N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide (PubChem CID 163324344) has the molecular formula C15H13F21N2O2S and a molecular weight of 684.31 g/mol. Its IUPAC name is N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide
• PubChem CID: 163324344
• Molecular Formula: C15H13F21N2O2S
• Molecular Weight: 684.31 g/mol
• Exact Mass: 684.04
• IUPAC Name: N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide
• SMILES: NCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H13F21N2O2S/c16-6(17,2-5-41(39,40)38-4-1-3-37)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h38H,1-5,37H2
• InChIKey: ULYYJLSDAYALTK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.31
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide?

The IUPAC name of N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide (CID 163324344) is N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide.

What is the SMILES notation for N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide?

The canonical SMILES for N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide is NCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide?

The InChIKey is ULYYJLSDAYALTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F21N2O2S/c16-6(17,2-5-41(39,40)38-4-1-3-37)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h38H,1-5,37H2.

What are the key properties of N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide?

N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide has a molecular weight of 684.31 g/mol, XLogP of 5.92, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonamide is sourced from PubChem (CID 163324344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).